[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid

C13H10ClF3N4O5 — CID 70375159

IUPAC[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(CNC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O5/c1-20-10(13(15,16)17)9(14)11(19-20)26-7-2-3-8(21(24)25)6(4-7)5-18-12(22)23/h2-4,18H,5H2,1H3,(H,22,23)
InChIKeyAWQRYRVFHZKWAL-UHFFFAOYSA-N
MW394.69 g/mol
LogP3.56
Rot. Bonds5

About [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid

[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid (PubChem CID 70375159) has the molecular formula C13H10ClF3N4O5 and a molecular weight of 394.69 g/mol. Its IUPAC name is [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid
PubChem CID70375159
Molecular FormulaC13H10ClF3N4O5
Molecular Weight394.69 g/mol
Exact Mass394.03
IUPAC Name[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(CNC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O5/c1-20-10(13(15,16)17)9(14)11(19-20)26-7-2-3-8(21(24)25)6(4-7)5-18-12(22)23/h2-4,18H,5H2,1H3,(H,22,23)
InChIKeyAWQRYRVFHZKWAL-UHFFFAOYSA-N
XLogP3.56
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.69
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
Methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate
CID 15017282
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitrobenzamide
CID 15017284
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol
CID 15017298
N-methyl-4-chloro-5-methyl-3-(4-nitro-2-trifluoromethylphenyloxy)pyrazole-1-carboxamide
CID 17862459
N-propyl-5-methyl-3-(4-nitro-3-trifluoromethylphenyloxy)pyrazole-1-carboxamide
CID 17862470
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid
CID 22159822
2-[[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid
CID 22159838
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
CID 22159841
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanediol
CID 53763421
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-2-methyl-3-nitroaniline
CID 53776386
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enenitrile
CID 53878727

Frequently Asked Questions

What is the IUPAC name of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid?
The IUPAC name of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid (CID 70375159) is [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid.
What is the SMILES notation for [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid?
The canonical SMILES for [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(CNC(=O)O)c2)c(Cl)c1C(F)(F)F.
What is the InChIKey of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid?
The InChIKey is AWQRYRVFHZKWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O5/c1-20-10(13(15,16)17)9(14)11(19-20)26-7-2-3-8(21(24)25)6(4-7)5-18-12(22)23/h2-4,18H,5H2,1H3,(H,22,23).
What are the key properties of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid?
[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid has a molecular weight of 394.69 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methylcarbamic acid is sourced from PubChem (CID 70375159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).